Gaussian 09 GINC-KIMIK2102 CBGUSER 000148523 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25689.inp" -scrdir="/scratch/" chk=000148523.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 5 7 21 4 5 10 14 6 9 22 7 23 8 13 24 9 25 11 12 26 27 28 11 29 30 31 32 15 17 18 16 33 34 35 36 37 16 20 38 39 19 40 41 42 43 44 21 45 46 21 47 1.4325 1.4336 1.2295 1.5561 1.5157 1.5273 1.5493 1.5264 1.5372 1.1041 1.4989 1.0775 1.5641 1.5323 1.0949 1.5135 1.0761 1.5581 1.5771 1.1027 1.0945 1.094 1.5432 1.0979 1.0968 1.0943 1.096 1.5349 1.5563 1.5454 1.5238 1.0963 1.0978 1.0969 1.0926 1.0956 1.5112 1.3437 1.0971 1.0969 1.5206 1.0991 1.0966 1.0949 1.0963 1.0943 1.5056 1.0957 1.0945 1.4808 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 4 4 4 5 5 10 3 3 3 6 6 9 1 1 3 3 7 4 4 4 8 8 13 1 1 5 5 9 6 6 6 11 11 12 4 4 4 7 7 27 3 3 3 11 11 29 8 8 8 10 10 31 8 8 8 15 15 17 6 6 6 16 16 33 3 3 3 35 35 36 12 12 16 13 13 13 15 15 38 12 12 12 19 19 40 12 12 12 42 42 43 17 17 17 21 21 45 15 15 21 2 2 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 10 14 10 14 14 6 9 22 9 22 22 3 23 7 23 23 8 13 24 13 24 24 9 25 9 25 25 11 12 26 12 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 17 18 17 18 18 16 33 34 33 34 34 35 36 37 36 37 37 16 20 20 15 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 21 47 47 19 20 20 102.4123 107.1026 114.1849 115.7565 106.9601 110.3983 112.2009 103.6227 108.0935 121.3702 105.9289 104.8771 118.4093 119.6211 106.51 117.8622 121.2125 107.918 111.6579 109.4933 110.0666 110.0995 107.6094 115.6531 120.4164 109.2364 121.7414 117.642 112.5421 112.6214 105.5839 114.0873 104.9544 106.1344 102.4884 111.7777 111.8589 110.5127 111.1808 108.9315 111.2244 110.1256 110.6967 108.9902 109.6798 105.9762 114.4149 110.1002 109.7239 108.6774 107.4756 106.0894 109.4364 108.3078 111.976 110.0076 108.1833 108.9213 111.0142 110.1112 110.236 108.8396 109.6872 106.8526 110.1894 113.4194 111.821 107.1336 106.677 107.2598 116.7785 123.9308 119.2809 112.2064 109.499 108.5964 108.8468 111.2897 106.2175 113.6334 109.4297 110.6958 107.9142 108.4686 106.4118 111.6442 111.5183 112.3143 106.8529 107.4377 106.7576 110.39 109.1156 111.8722 108.4949 108.7707 108.1122 121.4256 121.8717 116.6126 121.8357 119.871 118.1784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 5 5 5 10 10 10 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 22 22 22 3 3 3 6 6 6 22 22 22 3 3 23 23 4 4 4 13 13 13 24 24 24 4 4 4 8 8 8 24 24 24 1 1 1 5 5 5 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 3 3 3 29 29 29 30 30 30 8 8 17 17 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 6 6 6 33 33 33 34 34 34 12 12 12 20 20 20 12 12 16 16 12 12 12 40 40 40 41 41 41 17 17 45 45 46 46 15 15 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 6 9 22 6 9 22 6 9 22 1 7 23 1 7 23 1 7 23 11 29 30 11 29 30 11 29 30 35 36 37 35 36 37 35 36 37 8 13 24 8 13 24 8 13 24 7 27 28 7 27 28 7 27 28 9 25 9 25 11 12 26 11 12 26 11 12 26 16 33 34 16 33 34 16 33 34 4 27 28 4 27 28 4 27 28 10 31 32 10 31 32 10 31 32 15 17 18 15 17 18 15 17 18 8 31 32 8 31 32 8 31 32 16 20 16 20 16 20 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 21 47 21 47 21 45 46 21 45 46 21 45 46 2 20 2 20 2 20 2 19 2 19 171.8754 39.2325 -71.6898 -65.8991 161.458 50.5357 56.6444 -75.9985 173.0792 35.7667 -26.8981 -167.078 -80.3708 -143.0357 76.7844 156.1433 93.4785 -46.7014 57.5663 -63.3713 179.769 171.029 50.0914 -66.7683 -67.3048 171.7576 54.8979 176.9281 -62.9833 58.4648 64.3897 -175.5216 -54.0736 -62.3447 57.7439 179.192 61.7501 -177.1595 -58.0903 -175.1049 -54.0145 65.0546 -55.9799 65.1105 -175.8204 -36.0661 82.2918 -155.2483 -163.1592 -44.8013 77.6587 77.2012 -164.4409 -41.9809 4.7102 -137.8192 143.2607 0.7312 -50.7232 178.6084 63.2196 -172.8001 56.5315 -58.8573 68.7338 -61.9345 -177.3234 -178.0065 61.3927 -56.2547 -58.1736 -178.7744 63.5782 61.8125 -58.7883 -176.4357 -43.6377 -162.8855 76.0186 19.78 -99.4678 139.4363 164.0462 44.7984 -76.2975 47.0417 -75.6838 167.9116 176.9636 54.238 -62.1666 -67.2846 169.9898 53.5852 -49.4928 -169.4213 70.457 -179.3751 60.6963 -59.4254 65.5641 -54.3645 -174.4861 -50.8539 72.6395 -172.9592 70.7479 -165.7587 -51.3574 -173.6436 -50.1502 64.2511 47.2414 -133.909 166.1221 -15.0284 -75.0072 103.8423 164.453 43.7639 -73.2063 44.8828 -75.8064 167.2234 -73.5344 165.7764 48.8062 68.3317 -172.2136 -52.4229 -170.9885 -51.5338 68.2569 -51.4312 68.0235 -172.1858 54.9479 -66.0295 178.3925 176.2978 55.3204 -60.2576 -67.124 171.8986 56.3206 -50.9067 70.4457 -172.8278 130.1877 -108.46 8.2666 -4.3708 179.1981 174.4517 -1.9794 -55.0934 -174.237 66.1806 66.4443 -52.6993 -172.2817 -178.6564 62.2 -57.3823 -148.784 35.1208 -29.2643 154.6405 88.1167 -87.9784 177.7895 -6.036 -5.6003 170.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14486 LenP2D= 47031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.26D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00235 0.00408 0.00491 0.00584 0.00625 0.00646 0.00759 0.01054 0.01174 0.01219 0.01463 0.01696 0.01877 0.01959 0.02050 0.02410 0.02745 0.02999 0.03073 0.03265 0.03431 0.03699 0.04045 0.04244 0.04269 0.04333 0.04540 0.04653 0.04699 0.04777 0.04830 0.04923 0.05056 0.05133 0.05251 0.05315 0.05349 0.05465 0.05482 0.05504 0.05563 0.05743 0.05820 0.05985 0.06056 0.06765 0.07104 0.07410 0.07471 0.07959 0.07983 0.08128 0.08274 0.08558 0.08613 0.08805 0.09431 0.09459 0.10991 0.11419 0.11613 0.11856 0.12393 0.12548 0.13124 0.13896 0.14150 0.15187 0.15716 0.15975 0.15986 0.15998 0.16000 0.16009 0.16032 0.16087 0.17592 0.18743 0.18914 0.19064 0.19979 0.21084 0.21486 0.21740 0.23335 0.24662 0.24980 0.25282 0.26214 0.26640 0.26835 0.26963 0.27580 0.27783 0.27869 0.28813 0.28981 0.29173 0.29258 0.29404 0.29841 0.29996 0.30538 0.30837 0.31338 0.33265 0.33370 0.33601 0.33796 0.33923 0.33946 0.34023 0.34030 0.34033 0.34063 0.34080 0.34099 0.34120 0.34159 0.34171 0.34186 0.34252 0.34281 0.34303 0.34306 0.34340 0.34423 0.34584 0.34952 0.35388 0.36350 0.36722 0.55034 0.87271 RFO step: Lambda=-2.56542882D-07. 1 2 3 0.00161347 0.00000123 0.00000000 0.00000134 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.86329 2.88411 2.39988 2.96092 2.90230 2.91938 2.93868 2.90891 2.93807 2.09764 2.83986 2.07247 2.96059 2.91791 2.09909 2.89463 2.06892 2.94556 2.99750 2.10729 2.09477 2.08706 2.94040 2.09398 2.09470 2.09131 2.08943 2.91112 2.95055 2.95334 2.92475 2.09170 2.09627 2.09134 2.08333 2.08869 2.86820 2.59369 2.10031 2.08856 2.91448 2.09605 2.08927 2.08731 2.08732 2.08625 2.88658 2.08694 2.09677 2.78936 2.07507 1.77040 1.87171 1.98625 2.05404 1.83615 1.94282 1.96841 1.83484 1.83538 2.11128 1.85802 1.83394 2.01948 1.99477 1.88336 2.10880 2.14889 1.87863 1.95077 1.91545 1.91650 1.91606 1.88651 1.96923 1.98697 1.90431 2.15401 2.12633 1.97156 1.97815 1.83285 1.96655 1.86034 1.83958 1.78169 1.96792 1.96571 1.90879 1.95777 1.88164 1.93094 1.89766 1.94180 1.91941 1.90384 1.86920 1.99316 1.91733 1.90809 1.89908 1.88815 1.85262 1.89722 1.89396 1.95404 1.91767 1.88459 1.91624 1.94210 1.92552 1.90580 1.90808 1.91231 1.86855 1.92140 1.95916 1.94989 1.87414 1.87722 1.87845 2.04526 2.14070 2.09665 1.96593 1.88533 1.93433 1.89636 1.91890 1.85917 1.99100 1.89128 1.91214 1.89375 1.90543 1.86607 1.93751 1.93076 1.95589 1.87842 1.88404 1.87413 1.94863 1.94640 1.93030 1.89746 1.87900 1.85851 2.16635 2.09985 2.01582 2.13104 2.12565 2.02547 2.98642 0.65183 -1.27912 -1.13261 2.81598 0.88504 1.02401 -1.31058 3.04166 0.70289 -0.44079 -3.04990 -1.33204 -2.47572 1.19835 2.77627 1.63259 -0.97652 0.99996 -1.10961 3.11916 2.97933 0.86976 -1.18466 -1.18309 2.99052 0.93611 3.02741 -1.16912 0.94290 1.10496 -3.09157 -0.97955 -1.13829 0.94837 3.06039 1.06095 -3.11641 -1.02362 -3.03007 -0.92424 1.16855 -0.94308 1.16275 -3.02765 -0.61037 1.43562 -2.71327 -2.86277 -0.81678 1.31751 1.32161 -2.91558 -0.78129 0.07080 -2.61354 2.66491 -0.01943 -0.89272 3.12671 1.12777 -3.01998 0.99946 -0.99949 1.19146 -1.07229 -3.07123 -3.07174 1.09037 -0.95865 -0.98813 -3.10920 1.12496 1.10174 -1.01933 -3.06835 -0.79418 -2.88224 1.31424 0.33447 -1.75358 2.44290 3.02744 0.93938 -1.14732 0.85211 -1.28687 2.96994 3.12176 0.98277 -1.04360 -1.15191 2.99229 0.96592 -0.88887 -2.97392 1.19155 3.12803 1.04298 -1.07474 1.10603 -0.97901 -3.09673 -0.90584 1.24307 -3.03465 1.19077 -2.94351 -0.93804 -3.04730 -0.89840 1.10708 0.83025 -2.34793 2.90042 -0.27775 -1.29314 1.81187 2.85968 0.74838 -1.28171 0.78750 -1.32380 2.92930 -1.28271 2.88916 0.85908 1.11986 -3.07914 -0.98828 -3.07547 -0.99129 1.09956 -0.98496 1.09923 -3.09310 0.92273 -1.17179 3.08081 3.05393 0.95941 -1.07117 -1.18655 3.00212 0.97154 -0.87048 1.21767 -3.03710 2.30672 -1.88832 0.14010 -0.08530 3.11047 3.01867 -0.06875 -0.94775 -3.07434 1.14414 1.16218 -0.96441 -3.02911 -3.09320 1.06339 -1.00131 -2.62503 0.56427 -0.47045 2.71885 1.53630 -1.55758 3.12679 -0.06235 -0.06662 3.02743 -0.00010 0.00001 -0.00011 0.00000 0.00003 -0.00006 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00001 0.00001 -0.00007 -0.00022 0.00005 -0.00006 -0.00003 -0.00001 0.00004 0.00002 -0.00006 0.00006 0.00004 0.00003 0.00009 -0.00009 -0.00003 -0.00020 -0.00002 0.00007 0.00002 0.00004 0.00006 0.00005 0.00020 -0.00008 0.00001 0.00007 0.00010 0.00002 0.00005 0.00006 0.00007 0.00002 0.00005 0.00008 -0.00008 0.00029 -0.00002 0.00024 -0.00023 -0.00003 0.00006 0.00051 -0.00047 0.00003 -0.00022 0.00012 -0.00007 0.00010 0.00007 0.00014 0.00009 -0.00009 0.00011 -0.00038 0.00018 0.00015 -0.00002 -0.00026 -0.00003 -0.00001 0.00019 -0.00010 -0.00004 -0.00038 0.00032 0.00035 -0.00019 0.00004 0.00003 -0.00023 -0.00004 0.00026 -0.00011 -0.00039 0.00025 0.00010 -0.00007 -0.00022 0.00018 -0.00016 0.00026 -0.00007 0.00001 -0.00013 0.00004 -0.00013 0.00005 0.00004 0.00015 -0.00019 -0.00011 0.00032 0.00003 0.00017 -0.00022 0.00026 -0.00004 -0.00014 0.00003 -0.00005 -0.00008 -0.00007 -0.00007 0.00008 -0.00003 -0.00003 0.00011 -0.00015 0.00014 0.00001 0.00026 0.00024 -0.00013 -0.00013 -0.00011 -0.00014 0.00011 0.00007 -0.00023 -0.00005 0.00013 -0.00004 0.00014 -0.00004 0.00034 -0.00018 -0.00010 -0.00019 0.00018 -0.00023 0.00024 -0.00028 0.00008 0.00001 -0.00004 0.00023 -0.00020 0.00005 -0.00002 -0.00005 -0.00046 -0.00021 -0.00025 -0.00038 -0.00013 -0.00017 -0.00117 -0.00092 -0.00096 0.00019 0.00005 0.00078 0.00028 0.00014 0.00088 0.00045 0.00031 0.00104 0.00111 0.00081 0.00078 0.00128 0.00098 0.00095 0.00162 0.00132 0.00128 -0.00057 -0.00070 -0.00054 -0.00113 -0.00126 -0.00110 -0.00125 -0.00138 -0.00123 -0.00080 -0.00092 -0.00085 -0.00116 -0.00128 -0.00122 -0.00102 -0.00114 -0.00108 0.00022 0.00061 0.00013 0.00045 0.00085 0.00037 0.00030 0.00069 0.00021 0.00002 0.00013 -0.00055 -0.00044 0.00110 0.00091 0.00103 0.00097 0.00078 0.00090 0.00117 0.00098 0.00110 0.00017 -0.00003 0.00018 0.00031 0.00012 0.00032 0.00011 -0.00008 0.00012 0.00016 0.00004 -0.00010 -0.00009 -0.00021 -0.00035 -0.00042 -0.00053 -0.00068 -0.00045 -0.00045 -0.00058 -0.00037 -0.00037 -0.00050 -0.00054 -0.00055 -0.00068 -0.00128 -0.00114 -0.00100 -0.00163 -0.00150 -0.00135 -0.00135 -0.00121 -0.00107 -0.00067 -0.00067 -0.00044 -0.00041 -0.00041 -0.00019 -0.00028 -0.00029 -0.00006 0.00045 0.00031 0.00023 0.00009 0.00008 -0.00006 -0.00056 -0.00062 -0.00048 -0.00028 -0.00034 -0.00021 -0.00037 -0.00043 -0.00030 -0.00180 -0.00196 -0.00200 -0.00173 -0.00189 -0.00194 -0.00172 -0.00188 -0.00193 -0.00085 -0.00101 -0.00091 -0.00071 -0.00087 -0.00076 -0.00081 -0.00097 -0.00087 0.00057 0.00095 0.00064 0.00071 0.00108 0.00078 -0.00011 0.00002 -0.00026 -0.00014 0.00045 0.00085 0.00084 0.00058 0.00098 0.00096 0.00057 0.00097 0.00095 -0.00083 -0.00048 -0.00120 -0.00086 -0.00130 -0.00095 0.00067 0.00032 0.00056 0.00021 2.86276 2.88422 2.39961 2.96091 2.90220 2.91917 2.93861 2.90909 2.93808 2.09763 2.83993 2.07255 2.96061 2.91792 2.09901 2.89442 2.06896 2.94550 2.99747 2.10728 2.09481 2.08708 2.94034 2.09404 2.09474 2.09135 2.08952 2.91103 2.95052 2.95314 2.92473 2.09176 2.09630 2.09138 2.08338 2.08873 2.86840 2.59361 2.10032 2.08863 2.91457 2.09607 2.08932 2.08736 2.08738 2.08628 2.88663 2.08702 2.09669 2.78965 2.07505 1.77064 1.87148 1.98622 2.05410 1.83666 1.94235 1.96844 1.83462 1.83550 2.11121 1.85812 1.83401 2.01961 1.99486 1.88328 2.10890 2.14851 1.87881 1.95092 1.91543 1.91624 1.91603 1.88650 1.96942 1.98687 1.90426 2.15364 2.12665 1.97192 1.97796 1.83288 1.96658 1.86012 1.83954 1.78195 1.96781 1.96531 1.90904 1.95787 1.88157 1.93072 1.89784 1.94164 1.91967 1.90378 1.86922 1.99303 1.91737 1.90796 1.89913 1.88819 1.85277 1.89702 1.89386 1.95436 1.91770 1.88476 1.91602 1.94236 1.92548 1.90566 1.90812 1.91226 1.86847 1.92133 1.95909 1.94997 1.87411 1.87719 1.87856 2.04510 2.14084 2.09666 1.96619 1.88557 1.93420 1.89623 1.91879 1.85903 1.99111 1.89135 1.91192 1.89371 1.90556 1.86603 1.93765 1.93072 1.95623 1.87824 1.88394 1.87394 1.94881 1.94617 1.93054 1.89718 1.87909 1.85852 2.16631 2.10008 2.01562 2.13109 2.12563 2.02542 2.98596 0.65162 -1.27937 -1.13299 2.81586 0.88487 1.02284 -1.31150 3.04070 0.70308 -0.44074 -3.04912 -1.33176 -2.47558 1.19923 2.77672 1.63290 -0.97548 1.00108 -1.10880 3.11994 2.98061 0.87074 -1.18371 -1.18147 2.99184 0.93739 3.02684 -1.16982 0.94236 1.10383 -3.09283 -0.98066 -1.13954 0.94699 3.05916 1.06015 -3.11732 -1.02447 -3.03123 -0.92552 1.16733 -0.94410 1.16161 -3.02873 -0.61015 1.43624 -2.71314 -2.86232 -0.81593 1.31788 1.32191 -2.91489 -0.78108 0.07082 -2.61341 2.66436 -0.01987 -0.89162 3.12763 1.12881 -3.01901 1.00024 -0.99858 1.19263 -1.07132 -3.07014 -3.07157 1.09035 -0.95847 -0.98782 -3.10908 1.12529 1.10186 -1.01941 -3.06823 -0.79402 -2.88220 1.31414 0.33438 -1.75379 2.44255 3.02702 0.93885 -1.14800 0.85166 -1.28732 2.96936 3.12139 0.98240 -1.04410 -1.15246 2.99174 0.96524 -0.89015 -2.97506 1.19055 3.12640 1.04149 -1.07609 1.10469 -0.98022 -3.09780 -0.90650 1.24240 -3.03509 1.19036 -2.94393 -0.93823 -3.04758 -0.89868 1.10702 0.83070 -2.34762 2.90065 -0.27766 -1.29306 1.81181 2.85912 0.74775 -1.28219 0.78722 -1.32415 2.92909 -1.28309 2.88873 0.85878 1.11807 -3.08110 -0.99029 -3.07721 -0.99319 1.09762 -0.98668 1.09734 -3.09503 0.92187 -1.17281 3.07990 3.05322 0.95854 -1.07193 -1.18736 3.00115 0.97067 -0.86991 1.21861 -3.03646 2.30743 -1.88723 0.14088 -0.08541 3.11049 3.01841 -0.06888 -0.94730 -3.07349 1.14498 1.16276 -0.96343 -3.02815 -3.09264 1.06436 -1.00035 -2.62587 0.56378 -0.47166 2.71799 1.53501 -1.55853 3.12746 -0.06202 -0.06606 3.02764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.006428 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.991165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 5 7 21 4 5 10 14 6 9 22 7 23 8 13 24 9 25 11 12 26 27 28 11 29 30 31 32 15 17 18 16 33 34 35 36 37 16 20 38 39 19 40 41 42 43 44 21 45 46 21 47 1.5152 1.5262 1.27 1.5668 1.5358 1.5449 1.5551 1.5393 1.5548 1.11 1.5028 1.0967 1.5667 1.5441 1.1108 1.5318 1.0948 1.5587 1.5862 1.1151 1.1085 1.1044 1.556 1.1081 1.1085 1.1067 1.1057 1.5405 1.5614 1.5628 1.5477 1.1069 1.1093 1.1067 1.1024 1.1053 1.5178 1.3725 1.1114 1.1052 1.5423 1.1092 1.1056 1.1046 1.1046 1.104 1.5275 1.1044 1.1096 1.4761 1.0981 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 4 4 4 5 5 10 3 3 3 6 6 9 1 1 3 3 7 4 4 4 8 8 13 1 1 5 5 9 6 6 6 11 11 12 4 4 4 7 7 27 3 3 3 11 11 29 8 8 8 10 10 31 8 8 8 15 15 17 6 6 6 16 16 33 3 3 3 35 35 36 12 12 16 13 13 13 15 15 38 12 12 12 19 19 40 12 12 12 42 42 43 17 17 17 21 21 45 15 15 21 2 2 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 10 14 10 14 14 6 9 22 9 22 22 3 23 7 23 23 8 13 24 13 24 24 9 25 9 25 25 11 12 26 12 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 17 18 17 18 18 16 33 34 33 34 34 35 36 37 36 37 37 16 20 20 15 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 21 47 47 19 20 20 101.4362 107.241 113.8037 117.6879 105.2038 111.3153 112.7817 105.1287 105.1593 120.9673 106.4566 105.0769 115.7075 114.2919 107.9088 120.8251 123.1221 107.6377 111.7712 109.7473 109.8075 109.7822 108.0891 112.8283 113.845 109.1087 123.4157 121.8298 112.9623 113.3394 105.0144 112.6751 106.5897 105.4004 102.0835 112.7538 112.6266 109.3655 112.1719 107.81 110.6344 108.7282 111.2569 109.9742 109.0821 107.0975 114.1998 109.8547 109.3255 108.8092 108.1832 106.1474 108.7025 108.5161 111.958 109.8744 107.979 109.7926 111.2739 110.3244 109.1941 109.3251 109.5672 107.0599 110.0879 112.2515 111.7204 107.3804 107.5566 107.6275 117.1845 122.6532 120.1291 112.6394 108.0216 110.8289 108.6533 109.9448 106.5228 114.0758 108.3626 109.5577 108.5041 109.173 106.9181 111.011 110.6242 112.0642 107.6258 107.9477 107.3799 111.6485 111.5207 110.5982 108.7165 107.6589 106.4849 124.1228 120.3124 115.4982 122.0998 121.791 116.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 5 5 5 10 10 10 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 22 22 22 3 3 3 6 6 6 22 22 22 3 3 23 23 4 4 4 13 13 13 24 24 24 4 4 4 8 8 8 24 24 24 1 1 1 5 5 5 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 3 3 3 29 29 29 30 30 30 8 8 17 17 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 6 6 6 33 33 33 34 34 34 12 12 12 20 20 20 12 12 16 16 12 12 12 40 40 40 41 41 41 17 17 45 45 46 46 15 15 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 6 9 22 6 9 22 6 9 22 1 7 23 1 7 23 1 7 23 11 29 30 11 29 30 11 29 30 35 36 37 35 36 37 35 36 37 8 13 24 8 13 24 8 13 24 7 27 28 7 27 28 7 27 28 9 25 9 25 11 12 26 11 12 26 11 12 26 16 33 34 16 33 34 16 33 34 4 27 28 4 27 28 4 27 28 10 31 32 10 31 32 10 31 32 15 17 18 15 17 18 15 17 18 8 31 32 8 31 32 8 31 32 16 20 16 20 16 20 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 21 47 21 47 21 45 46 21 45 46 21 45 46 2 20 2 20 2 20 2 19 2 171.1094 37.347 -73.2881 -64.8936 161.344 50.7088 58.6717 -75.0907 174.2741 40.2726 -25.2554 -174.7465 -76.3205 -141.8486 68.6604 159.0685 93.5404 -55.9506 57.2936 -63.576 178.7147 170.7029 49.8334 -67.876 -67.786 171.3444 53.6351 173.4581 -66.9854 54.0243 63.3096 -177.1339 -56.1242 -65.219 54.3375 175.3473 60.7879 -178.5571 -58.6491 -173.61 -52.9549 66.953 -54.0344 66.6207 -173.4714 -34.9715 82.2551 -155.459 -164.0246 -46.798 75.4879 75.7227 -167.0507 -44.7648 4.0567 -149.7446 152.6882 -1.1132 -51.1492 179.1475 64.6165 -173.032 57.2647 -57.2663 68.2656 -61.4378 -175.9687 -175.9978 62.4738 -54.9266 -56.6156 -178.144 64.4556 63.1253 -58.4031 -175.8035 -45.5034 -165.1402 75.3004 19.164 -100.4728 139.9678 173.4593 53.8225 -65.7369 48.8225 -73.7322 170.1652 178.8635 56.3088 -59.7937 -65.9997 171.4456 55.343 -50.9287 -170.393 68.2707 179.2228 59.7585 -61.5778 63.3711 -56.0932 -177.4295 -51.9006 71.2224 -173.8724 68.226 -168.651 -53.7459 -174.5973 -51.4743 63.4308 47.5696 -134.5262 166.1821 -15.9137 -74.0917 103.8125 163.8478 42.8788 -73.4364 45.1206 -75.8484 167.8363 -73.4941 165.5369 49.2217 64.1635 -176.4217 -56.6244 -176.2117 -56.7968 63.0004 -56.4339 62.981 -177.2218 52.8684 -67.1389 176.5175 174.9774 54.9702 -61.3734 -67.9841 172.0087 55.6651 -49.8749 69.7672 -174.0131 132.1653 -108.1926 8.0271 -4.8874 178.2168 172.957 -3.9388 -54.3022 -176.147 65.5546 66.5881 -55.2567 -173.5551 -177.2276 60.9276 -57.3708 -150.4034 32.33 -26.955 155.7784 88.0236 -89.243 179.1521 -3.5721 -3.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.854245 0.000000 2.532863 8.457661 0.000000 2.683121 7.631313 1.556050 0.000000 1.432514 9.755710 1.515682 2.394258 0.000000 4.198874 6.376539 2.558548 1.526412 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7.812667 6.034813 4.568646 2.604068 5.305618 7.282502 2.927420 4.435949 1.542276 3.219552 0.000000 8.000659 2.401391 6.624765 5.643831 7.918593 4.299753 7.978144 3.716188 6.720276 6.292262 5.038083 2.557065 3.685123 7.133485 1.372523 2.505755 2.852082 3.464398 2.548032 0.000000 8.843409 1.269960 7.367637 6.602477 8.718140 5.310461 8.978005 4.355225 7.840710 6.749341 5.378494 3.034560 4.974514 7.878822 2.517055 3.895661 2.539705 3.843777 1.527512 1.476067 0.000000 2.414611 7.574580 2.144016 1.110025 2.675647 2.137708 2.698892 2.630084 2.132430 2.584960 3.100774 4.125451 2.804613 3.518501 4.486838 4.187466 4.982193 5.081822 6.351863 5.587201 6.474714 0.000000 2.205844 10.793013 2.299505 3.453504 1.096703 4.791940 2.293963 5.259512 3.475506 3.122251 4.561713 6.765691 5.995150 2.799012 7.619229 7.318390 7.525539 7.105485 9.046822 8.872031 9.594808 3.724001 0.000000 4.813066 6.919855 2.822334 2.181471 4.109329 1.110788 4.176106 2.205968 3.024603 3.452322 2.923611 2.892795 2.164062 2.749217 3.324222 2.797019 4.350463 2.903253 5.481587 4.695066 5.692716 3.067015 4.965756 0.000000 2.208830 11.152188 3.453125 3.451671 2.295465 4.852187 1.094823 5.932959 2.305187 4.805255 5.934614 7.387329 5.460971 3.960169 7.734213 6.952429 8.465607 7.826444 9.863994 8.966283 10.015020 3.748717 2.705046 5.070907 0.000000 4.613787 5.390714 3.403434 2.710907 4.570485 2.145505 4.949055 1.115132 4.146363 2.871845 2.160021 2.167732 2.690172 4.423859 2.743282 3.248908 2.688451 3.529174 4.031391 3.669535 4.268136 2.358645 5.469016 3.078670 6.029253 0.000000 3.481889 9.297882 2.939344 2.231421 3.060753 2.939987 2.168224 4.395676 1.108507 4.384469 4.848291 5.539614 3.379003 3.048645 5.684851 4.694475 6.893576 5.771403 8.118685 6.968270 8.145123 3.080969 3.910697 2.868417 2.635298 4.780528 0.000000 2.957993 8.919718 3.440582 2.226714 3.352989 3.128810 2.200671 4.423107 1.104422 4.606379 5.128911 5.649663 3.071434 4.235245 5.552036 4.583415 6.849116 6.322311 8.045336 6.665687 7.873379 2.404593 4.363383 3.630514 2.740430 4.379157 1.788139 0.000000 3.035537 7.927450 2.171120 2.745256 2.818543 3.460677 3.867809 2.937713 3.996796 1.108089 2.197023 4.390339 4.634416 3.505252 5.376705 5.654371 4.670771 5.236568 6.195261 6.388694 6.812474 2.353035 3.351098 4.130544 4.879335 2.754390 4.788525 4.598082 0.000000 3.911003 8.692139 2.203862 3.494453 2.989329 4.047495 4.371008 3.553044 4.648472 1.108466 2.185757 4.799552 5.507253 2.775148 6.068777 6.378018 5.104603 5.140826 6.622266 7.181479 7.507108 3.632008 3.083844 4.275333 5.274035 3.874238 5.131356 5.526577 1.782914 0.000000 5.295819 6.940461 2.872373 3.447336 4.345766 2.967185 5.281343 2.196836 4.824016 2.180877 1.106675 2.831599 4.376559 2.840629 4.249858 4.728313 3.385483 2.754117 4.769860 5.385970 5.697352 3.905242 4.812758 2.859071 6.278291 3.082464 5.007103 5.635635 3.093775 2.450346 0.000000 5.329166 6.297976 3.491988 3.879405 4.779861 3.544851 5.774377 2.189253 5.414556 2.171949 1.105677 2.850628 4.717762 4.120243 4.249428 5.071195 2.671245 3.506125 4.163528 5.112297 5.157155 3.827878 5.282542 3.941925 6.839531 2.448206 5.909749 6.037497 2.467888 2.517830 1.768575 0.000000 5.066923 6.948788 4.273993 2.827873 5.036751 2.190130 4.384513 3.515271 2.861336 5.081166 4.780569 4.062475 1.106879 4.698079 3.494243 2.180467 5.471825 4.600832 6.336714 4.567406 5.935146 3.240714 6.085114 2.492461 5.097952 3.715408 2.845396 2.610524 5.308341 6.106195 5.108683 5.651758 0.000000 4.774228 5.944661 4.230821 2.751185 5.042410 2.177391 4.647352 2.808998 3.362456 4.571197 4.209398 3.449712 1.109300 5.123826 2.867832 2.185397 4.517664 4.546008 5.423726 3.751986 4.982386 2.549712 6.126333 3.081880 5.532183 2.486842 3.869991 3.027885 4.484067 5.675029 4.868358 4.829754 1.782180 0.000000 4.210604 9.930842 2.196644 3.562082 2.712766 4.155998 3.753900 4.503472 4.048308 2.851551 3.599714 5.645973 5.615009 1.106691 6.719825 6.543496 6.507813 5.441936 7.927241 8.039115 8.667443 4.329425 2.608506 3.803963 4.359440 5.206317 3.975806 5.146023 3.800193 2.620761 3.225523 4.447396 5.800285 6.151316 0.000000 4.723447 8.453466 2.220827 2.956037 3.449715 2.882936 4.136266 3.279418 3.739365 2.796754 2.760289 4.157960 4.317283 1.102449 5.165987 4.990902 5.226056 3.781116 6.531249 6.499394 7.183779 3.888532 3.856190 2.262722 4.932892 4.212941 3.533307 4.742619 3.845556 3.047340 2.181253 3.763613 4.588369 5.044025 1.780187 0.000000 3.975830 9.704828 2.216332 2.849892 2.675184 3.413173 2.954289 4.354841 2.831945 3.528528 4.069984 5.470967 4.608595 1.105285 6.187854 5.629387 6.665815 5.281700 7.999117 7.558077 8.452154 3.864155 3.035950 2.911451 3.483880 5.073146 2.397806 3.903892 4.360636 3.822803 3.807474 5.125837 4.502690 5.267130 1.784482 1.781867 0.000000 6.909400 5.445418 5.320029 4.259470 6.537176 2.831449 6.308988 3.424883 4.867347 5.697519 4.741240 2.937660 2.166810 5.356483 2.148966 1.111437 4.380323 2.958569 4.821828 3.140633 4.424140 4.768106 7.487085 2.620333 7.130216 3.981810 4.664162 4.942185 6.152196 6.601003 4.744112 5.435207 2.457367 3.085304 6.392110 4.728339 5.388435 0.000000 7.135616 4.853201 6.077620 4.740414 7.136077 3.515577 6.739955 3.967350 5.271128 6.364667 5.500392 3.541416 2.198496 6.500368 2.160926 1.105217 4.679104 4.184891 4.937218 2.592638 4.067656 4.885151 8.182096 3.815187 7.553756 4.039558 5.326497 4.993213 6.527139 7.389519 5.816965 6.041889 2.538986 2.507580 7.568735 6.049393 6.552255 1.776370 0.000000 6.733122 3.824446 5.329829 4.931307 6.602621 4.079122 7.178434 2.622947 6.405348 4.348254 3.141043 2.181580 4.429110 6.107641 2.896218 4.204325 1.109179 3.496008 2.166732 3.100890 2.824219 4.620625 7.359051 4.705887 8.269143 2.289891 6.944056 6.639778 4.256105 5.019952 3.789013 2.630636 5.534890 4.276912 6.725037 5.622845 6.905646 4.872419 4.852664 0.000000 7.250500 4.554365 5.323330 5.316529 6.747608 4.377450 7.536336 2.895594 6.836441 4.258629 2.801361 2.194523 5.109314 5.698399 3.487546 4.778967 1.105595 2.702127 2.172777 3.913138 3.487613 5.318692 7.347334 4.627226 8.617018 3.199377 7.185939 7.313021 4.546341 4.643542 2.946166 2.195765 6.146953 5.304787 6.153113 5.006457 6.586516 5.082794 5.626382 1.779420 0.000000 7.153478 5.745298 4.747862 4.828358 6.278202 3.687775 6.946349 2.901383 6.117013 4.263072 2.840458 2.213684 4.606044 4.466435 3.485911 4.221407 2.781093 1.104556 3.595573 4.400222 4.550270 5.337568 6.845007 3.309805 7.926741 3.868063 6.086861 6.768469 5.035486 4.611301 2.173831 3.094382 5.372499 5.286964 4.982383 3.472093 5.163369 3.975592 5.237236 3.720747 2.465733 0.000000 8.186403 4.563094 5.976911 5.627298 7.495008 4.192092 7.899232 3.570137 6.801808 5.638060 4.161953 2.208762 4.525319 5.797261 2.729295 3.566610 2.828527 1.104561 2.921660 3.299826 3.474137 6.073052 8.209498 3.864321 8.869758 4.358212 6.715521 7.234199 6.258691 6.180143 3.774733 4.368244 5.271588 5.220971 6.489398 4.813382 6.302465 3.233132 4.357574 3.876570 3.045989 1.782963 0.000000 6.893535 5.807038 4.637530 4.277227 6.100767 2.897537 6.390530 2.857166 5.279337 4.690397 3.481789 2.226554 3.461057 4.286248 2.801808 2.942506 3.534006 1.103999 4.219842 3.927892 4.609293 4.954753 6.828071 2.258024 7.295725 3.866437 5.055983 5.806208 5.444832 5.300166 3.008105 4.121209 4.013083 4.376122 5.089599 3.324434 4.636943 2.384388 3.938770 4.360330 3.732983 1.786165 1.779711 0.000000 9.191508 2.604281 7.560949 7.204558 8.939825 6.091783 9.533458 4.732089 8.649019 6.563514 5.160085 3.562158 6.254043 8.053929 3.948153 5.465405 2.201782 4.204020 1.104361 3.432787 2.153027 7.032695 9.648605 6.449422 10.620146 4.676593 9.031224 8.879155 6.621186 7.060895 5.418804 4.544706 7.314316 6.257147 8.617351 7.341498 8.843987 5.910421 5.917229 2.493489 2.538063 4.403971 3.910807 5.248492 0.000000 9.169084 2.939903 7.221159 6.855608 8.707778 5.531462 9.230262 4.401436 8.216144 6.463065 4.924651 2.913459 5.711880 7.407003 3.299511 4.701559 2.194044 2.952161 1.109565 3.025098 2.143061 6.953410 9.426201 5.605077 10.282913 4.728570 8.386658 8.525199 6.789526 6.971769 4.876212 4.606967 6.668215 6.019458 8.020319 6.536876 8.091930 4.837370 5.242912 3.094496 2.503999 3.268544 2.339975 3.946313 1.773744 0.000000 8.517683 2.620211 7.340565 6.200788 8.548817 4.897830 8.436336 4.568903 7.099117 7.147360 5.987227 3.555965 3.964516 7.872075 2.147313 2.714307 3.937922 4.384067 3.525697 1.098081 2.186332 6.117198 9.551696 5.302543 9.368356 4.439963 7.319661 6.890473 7.192867 8.092629 6.359771 6.125935 4.676849 3.947175 8.835897 7.284025 8.186326 3.365428 2.328433 4.082168 5.008029 5.385512 4.158828 4.678197 4.310257 3.947917 0.000000 0.7510980 0.1732103 0.1603074 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 254 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14451 LenP2D= 46797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.375395915600 -888.534186328064 -0.158790412464 -888.719396732618 -0.185210404554 -885.896513717185 2.822883015433 -888.494254437835 -2.597740720650 -888.798041929324 -0.303787491489 -888.812272554383 -0.014230625059 -888.813015963897 -0.000743409514 -888.813235361473 -0.000219397576 -888.813238519203 -0.000003157730 -888.813462981966 -0.000224462763 -888.813463861245 -0.000000879279 -888.813463680705 0.000000180540 -888.813463992633 -0.000000311928 -888.813463997444 -0.000000004811 -888.813463997838 -0.000000000394 -888.813463998058 -0.000000000221 -888.813463998085 -0.000000000026 -888.813463998 18 8.854508694252e+02 -5.676985901748e+03 2.098149217333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 2818572288 MDV= 2224822214 LenX= 2224822214 LenY= 2224753129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57797260e+00 -3.47461288e-01 1.56526410e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003336151 0.000760787 -0.063905045 0.053716885 0.010798881 -0.024226150 0.010819457 -0.006813086 -0.006615050 0.000343462 -0.001138713 0.002167182 0.004943167 -0.007648440 0.039252757 0.001321461 0.000497520 -0.007418263 -0.000850722 0.012666646 0.040724965 -0.004769803 -0.000020971 0.004274267 0.006785129 0.004875447 -0.005414416 0.004533892 -0.002154112 -0.001798055 0.003289489 0.001629337 0.001677329 0.000266603 -0.006163013 -0.005800781 -0.005221652 -0.002073577 0.003129861 -0.003893659 0.002943494 -0.003042843 -0.024112000 0.003983077 0.008057568 0.003891980 0.001518987 -0.002403105 -0.005376295 -0.000090792 0.003101901 -0.000138174 0.000334149 0.004517512 -0.004120633 -0.002281821 -0.006153770 0.014948389 -0.015314886 -0.006473979 -0.030474391 0.005839838 0.017942015 -0.000872748 -0.004584975 -0.004198247 -0.012457804 -0.009731961 -0.003708039 0.000110102 -0.001584891 0.009535531 -0.016011194 0.004969147 -0.004941379 0.001739606 0.004348297 -0.006723698 -0.002947417 0.003139282 0.007100956 0.001792526 0.007901404 -0.001076026 -0.001738414 0.003265405 -0.006510619 -0.001652006 -0.007691831 0.002220391 0.000858816 -0.002519345 0.007756036 0.005237645 -0.003640068 -0.003115820 -0.004861100 0.005025755 0.002282934 -0.000048313 0.000181403 -0.007266765 -0.003075747 -0.005952746 -0.000183134 0.005875466 -0.000863115 0.001060546 -0.003080864 0.005520648 0.002734753 -0.002224311 -0.000810958 0.008690135 0.006656749 0.003321571 -0.000745976 -0.002922833 0.002125966 -0.005712500 -0.004498247 -0.004759000 0.002343956 -0.002226574 -0.006054260 -0.000506305 0.005589255 0.001114048 0.001018397 -0.004242744 0.003927073 0.003622437 0.006607544 -0.003141973 -0.000990736 0.002589696 -0.002318075 0.007392728 0.003236475 0.006664447 -0.001673455 0.063905045 0.010729303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.832580345999 -888.832597353137 -0.000017007138 -888.832595359640 0.000001993497 -888.832597755336 -0.000002395696 -888.832597802917 -0.000000047581 -888.832597819464 -0.000000016547 -888.832597821375 -0.000000001911 -888.832597821343 0.000000000031 -888.832597821338 0.000000000005 -888.832597821 9 8.842345390744e+02 -5.639525388520e+03 2.080191613223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 2818572288 MDV= 2224822214 LenX= 2224822214 LenY= 2224753129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768000 -18.737795 -9.973686 -9.954152 -9.949567 -9.931645 -9.930662 -9.919134 -9.911611 -9.909146 -9.907924 -9.905903 -9.902590 -9.902444 -9.901938 -9.901326 -9.899429 -9.898823 -9.897569 -9.897368 -9.894819 -0.958109 -0.929416 -0.797092 -0.772155 -0.730070 -0.719672 -0.701422 -0.680025 -0.667756 -0.643979 -0.624167 -0.608783 -0.597964 -0.576888 -0.558536 -0.539701 -0.521733 -0.510158 -0.496047 -0.480255 -0.458322 -0.448891 -0.433249 -0.423919 -0.418009 -0.417131 -0.410491 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13274 0.85893 0.97730 0.96460 1.35184 1.01809 0.93358 0.48466 0.29242 0.29153 1.13255 0.85914 0.97667 0.86733 1.05465 1.33936 0.96627 0.25472 0.44753 0.33814 1.17435 0.81392 0.72438 0.50611 0.85541 0.87597 0.85140 -0.10186 -0.03126 -0.08556 1.17430 0.81396 0.71372 0.65153 0.86496 0.84214 0.91736 0.05075 0.01791 0.13089 1.17445 0.81390 0.75762 0.59125 0.93858 0.88793 0.72823 0.15269 0.08219 0.09472 1.17430 0.81392 0.71610 0.61278 0.86568 0.86052 0.89710 0.03700 0.04108 0.12486 1.17447 0.81400 0.75999 0.55584 0.94771 0.88033 0.71669 0.15137 0.03430 0.07610 1.17438 0.81394 0.71732 0.62862 0.84194 0.86276 0.89029 -0.00204 0.04920 0.13152 1.17426 0.81416 0.72288 0.65175 0.85237 0.90786 0.91428 0.08393 0.18487 0.24393 1.17429 0.81412 0.71885 0.67927 0.85585 0.89550 0.90729 0.10626 0.17293 0.20784 1.17427 0.81411 0.71770 0.66571 0.86768 0.87858 0.91586 0.11180 0.16728 0.21926 1.17437 0.81375 0.71421 0.63191 0.86438 0.85298 0.85269 0.01490 -0.07099 -0.08155 1.17428 0.81415 0.72075 0.65688 0.86033 0.88827 0.91197 0.07228 0.15080 0.22770 1.17423 0.81425 0.72031 0.73230 0.92461 0.91799 0.87003 0.25378 0.24996 0.15385 1.17453 0.81376 0.76132 0.40622 0.90188 0.89746 0.72381 -0.10287 -0.23940 0.12504 1.17424 0.81411 0.71887 0.70124 0.88220 0.89421 0.90743 0.15298 0.17308 0.22087 1.17428 0.81416 0.71978 0.66278 0.85754 0.90198 0.90185 0.05936 0.20263 0.19872 1.17424 0.81420 0.72089 0.73470 0.92661 0.91854 0.86243 0.25736 0.24335 0.15740 1.17424 0.81411 0.72199 0.66701 0.87966 0.88127 0.92607 0.11263 0.14717 0.23986 1.17438 0.81392 0.74537 0.62925 0.90024 0.92389 0.80015 0.14098 0.21347 0.24414 1.17464 0.81389 0.79264 0.35064 0.83897 0.92665 0.69259 0.05142 0.02949 0.15044 0.51248 0.23255 0.51576 0.23902 0.51871 0.24886 0.51536 0.24957 0.51387 0.27442 0.51051 0.27852 0.51245 0.25425 0.51230 0.25850 0.51428 0.28154 0.51748 0.26966 0.51734 0.25184 0.51616 0.26190 0.51319 0.26492 0.51054 0.27096 0.51384 0.25187 0.51191 0.26093 0.50965 0.26963 0.51386 0.24987 0.51337 0.26625 0.51582 0.26786 0.51195 0.26241 0.51163 0.25312 0.51312 0.26656 0.50864 0.24565 0.50803 0.26124 0.51120 0.23353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.305700 -0.236360 0.417144 -0.177515 -0.221568 -0.143337 -0.110803 -0.107920 -0.550290 -0.532208 -0.532238 0.233352 -0.477423 -0.811304 0.538252 -0.639221 -0.493088 -0.809729 -0.564009 -0.585779 0.178640 0.254972 0.245217 0.232425 0.235075 0.211716 0.210965 0.233296 0.229205 0.204179 0.212853 0.230825 0.221932 0.221896 0.218509 0.234288 0.227159 0.220720 0.236263 0.220381 0.216324 0.225640 0.235247 0.220319 0.245712 0.230725 0.255261 0.00000 -1.71730053e+00 -3.30832085e-01 1.66615927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3649 -0.8409 4.2350 6.1396 -163.8761 -118.6567 -132.3996 -5.0456 -1.0060 2.4058 -25.5653 19.6541 5.9112 -5.0456 -1.0060 2.4058 -243.5234 17.5532 -8.2411 0.0524 -26.6376 100.7967 17.5177 1.0557 -6.5908 2.2128 -8485.6093 -1404.5197 -774.1868 -151.4070 174.7321 29.6301 -0.1008 -3.9844 16.0173 -1313.1566 -1473.8068 -364.6498 44.5627 7.8542 -4.5846 0 -888.8325978 6.611E-9 3.952E-5 -19.0071591,14.6123502,4.3948089,-3.7512658,-0.7479544,1.7886581 C01 [X(C19H26O2)] -1.7173005 -0.3308321 1.6661593 @ -0.000027474 -0.000122267 0.000074493 -0.000092872 -0.000014684 0.000048489 -0.000081534 0.000001419 0.000016700 0.000036338 -0.000009244 -0.000013063 0.000034344 0.000072308 -0.000150842 0.000010676 0.000027230 -0.000002996 0.000065435 0.000064100 0.000076174 -0.000031110 0.000004320 0.000012170 -0.000089297 -0.000088624 -0.000006583 0.000022922 0.000052888 0.000021626 -0.000019988 -0.000002832 0.000025499 -0.000014322 0.000010872 0.000062276 0.000046846 -0.000019806 0.000019546 0.000058391 -0.000010773 -0.000007942 0.000039679 -0.000045057 -0.000050890 -0.000075530 0.000008635 -0.000016261 0.000012818 0.000001454 0.000000882 0.000000634 0.000040360 -0.000082242 -0.000023194 0.000011466 0.000058410 -0.000080986 0.000028770 0.000034773 0.000169457 0.000020779 -0.000121351 -0.000015812 0.000001770 0.000003960 -0.000044989 -0.000017196 0.000022793 0.000008409 0.000013395 -0.000011356 -0.000045352 -0.000045689 -0.000012000 -0.000001017 -0.000009969 0.000000446 0.000022509 0.000009604 0.000010412 0.000026164 -0.000007911 -0.000013656 -0.000009385 -0.000005380 -0.000009253 -0.000012278 -0.000014983 0.000029034 -0.000011753 0.000018875 0.000022604 0.000016176 -0.000012878 -0.000015590 -0.000020014 0.000014147 -0.000006072 -0.000013222 -0.000003866 -0.000024105 -0.000001500 -0.000010781 0.000013519 0.000039862 -0.000015606 0.000012875 -0.000002686 0.000010894 0.000013490 0.000020776 0.000013297 0.000004646 0.000011032 0.000016284 -0.000027951 -0.000003163 -0.000007502 -0.000009636 -0.000013867 -0.000004268 0.000020935 0.000007242 -0.000004704 0.000026105 0.000019303 0.000011480 0.000006313 0.000014600 0.000014030 0.000028210 0.000012706 0.000001823 -0.000029473 0.000018512 0.000002069 -0.000019558 0.000016514 0.000001751 -0.000035560 260.20209999999986 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000148523 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000148523-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000044 0.017478 0.002990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.344750e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.2666448890 262 608 262 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.941065 0.000000 2.583297 8.588314 0.000000 2.700324 7.774567 1.566849 0.000000 1.515186 9.903905 1.535832 2.401680 0.000000 4.221954 6.510715 2.586971 1.539328 3.819691 0.000000 1.526207 10.124185 2.456950 2.400146 1.502788 3.860368 0.000000 4.796633 5.582810 3.013150 2.507080 4.407600 1.566679 4.859740 0.000000 2.547478 8.972034 2.478683 1.554760 2.472213 2.692532 1.531775 3.985134 0.000000 3.365301 7.940525 1.544871 2.505299 2.636350 3.046768 3.790537 2.615172 3.812244 0.000000 4.651128 6.596440 2.549892 2.923402 3.969502 2.605665 4.874523 1.558722 4.433307 1.555990 0.000000 6.369987 4.303308 4.491146 3.953398 5.943215 2.634316 6.340660 1.586211 5.306750 4.024323 2.617628 0.000000 4.990292 6.036032 3.959348 2.552823 4.941335 1.544090 4.584191 2.545225 3.163871 4.450911 3.948252 3.054940 0.000000 3.835039 9.141547 1.555083 2.615364 2.455558 3.118642 3.217070 3.688166 3.152694 2.559581 3.113132 4.854678 4.538682 0.000000 6.876669 3.661478 5.348971 4.391088 6.672581 2.974409 6.745657 2.540919 5.486322 5.156019 3.947489 1.540498 2.550990 5.787832 0.000000 6.471176 4.904181 5.138770 3.924425 6.308689 2.552213 6.073509 2.977325 4.647473 5.387345 4.470932 2.610211 1.547711 5.495712 1.517784 0.000000 7.133845 3.684348 5.382929 5.051458 6.791696 3.970612 7.381798 2.554790 6.520034 4.495489 3.051861 1.561364 4.399595 5.886536 2.538974 3.933549 0.000000 7.121585 5.058006 4.875164 4.595677 6.396564 3.227633 6.845449 2.610070 5.815305 4.571437 3.141053 1.562842 3.827672 4.730202 2.510354 3.211031 2.555951 0.000000 8.592623 2.451076 6.866898 6.417248 8.288447 5.190138 8.791812 3.946238 7.812668 6.034813 4.568646 2.604068 5.305618 7.282502 2.927420 4.435948 1.542276 3.219552 0.000000 8.000659 2.401391 6.624765 5.643831 7.918593 4.299753 7.978144 3.716189 6.720275 6.292262 5.038083 2.557065 3.685123 7.133485 1.372523 2.505755 2.852083 3.464398 2.548032 0.000000 8.843409 1.269959 7.367638 6.602478 8.718141 5.310462 8.978006 4.355225 7.840710 6.749341 5.378495 3.034560 4.974514 7.878823 2.517056 3.895661 2.539706 3.843777 1.527512 1.476067 0.000000 2.414611 7.574580 2.144016 1.110025 2.675647 2.137708 2.698892 2.630084 2.132430 2.584960 3.100774 4.125451 2.804613 3.518501 4.486838 4.187467 4.982193 5.081822 6.351864 5.587201 6.474714 0.000000 2.205844 10.793013 2.299505 3.453503 1.096702 4.791939 2.293963 5.259512 3.475506 3.122252 4.561713 6.765691 5.995150 2.799012 7.619229 7.318390 7.525540 7.105486 9.046822 8.872031 9.594808 3.724001 0.000000 4.813066 6.919855 2.822333 2.181471 4.109329 1.110789 4.176106 2.205968 3.024603 3.452322 2.923611 2.892796 2.164062 2.749217 3.324222 2.797019 4.350464 2.903254 5.481588 4.695066 5.692716 3.067016 4.965756 0.000000 2.208830 11.152188 3.453125 3.451671 2.295465 4.852187 1.094823 5.932958 2.305188 4.805256 5.934614 7.387329 5.460972 3.960168 7.734213 6.952430 8.465608 7.826445 9.863994 8.966284 10.015020 3.748717 2.705045 5.070907 0.000000 4.613787 5.390714 3.403434 2.710907 4.570485 2.145506 4.949055 1.115132 4.146363 2.871845 2.160021 2.167731 2.690172 4.423859 2.743281 3.248908 2.688451 3.529174 4.031391 3.669536 4.268136 2.358645 5.469015 3.078671 6.029253 0.000000 3.481889 9.297881 2.939344 2.231421 3.060754 2.939986 2.168224 4.395675 1.108507 4.384470 4.848291 5.539614 3.379003 3.048645 5.684850 4.694475 6.893576 5.771404 8.118686 6.968270 8.145123 3.080970 3.910698 2.868417 2.635299 4.780528 0.000000 2.957993 8.919717 3.440581 2.226714 3.352990 3.128809 2.200671 4.423106 1.104422 4.606379 5.128910 5.649663 3.071433 4.235245 5.552035 4.583415 6.849116 6.322311 8.045336 6.665686 7.873379 2.404593 4.363383 3.630514 2.740431 4.379157 1.788139 0.000000 3.035536 7.927450 2.171121 2.745256 2.818543 3.460677 3.867809 2.937713 3.996796 1.108089 2.197023 4.390339 4.634417 3.505252 5.376705 5.654371 4.670772 5.236568 6.195262 6.388694 6.812475 2.353035 3.351098 4.130545 4.879335 2.754390 4.788526 4.598082 0.000000 3.911003 8.692139 2.203863 3.494453 2.989329 4.047495 4.371009 3.553044 4.648472 1.108466 2.185757 4.799552 5.507253 2.775149 6.068777 6.378018 5.104603 5.140827 6.622267 7.181479 7.507108 3.632008 3.083844 4.275333 5.274035 3.874238 5.131357 5.526577 1.782914 0.000000 5.295819 6.940461 2.872372 3.447336 4.345765 2.967186 5.281343 2.196836 4.824016 2.180876 1.106675 2.831600 4.376559 2.840629 4.249858 4.728314 3.385483 2.754118 4.769861 5.385971 5.697353 3.905242 4.812758 2.859071 6.278290 3.082464 5.007103 5.635635 3.093775 2.450345 0.000000 5.329166 6.297975 3.491988 3.879405 4.779862 3.544851 5.774377 2.189253 5.414556 2.171949 1.105676 2.850628 4.717762 4.120243 4.249427 5.071194 2.671244 3.506124 4.163528 5.112296 5.157154 3.827878 5.282543 3.941924 6.839531 2.448206 5.909749 6.037497 2.467889 2.517830 1.768574 0.000000 5.066923 6.948788 4.273992 2.827873 5.036751 2.190129 4.384513 3.515270 2.861335 5.081166 4.780569 4.062475 1.106879 4.698079 3.494243 2.180468 5.471825 4.600833 6.336715 4.567406 5.935146 3.240714 6.085113 2.492461 5.097952 3.715408 2.845395 2.610524 5.308341 6.106195 5.108682 5.651757 0.000000 4.774229 5.944661 4.230821 2.751186 5.042411 2.177391 4.647352 2.808998 3.362456 4.571197 4.209398 3.449712 1.109299 5.123826 2.867832 2.185397 4.517665 4.546008 5.423726 3.751986 4.982386 2.549713 6.126334 3.081880 5.532184 2.486843 3.869991 3.027885 4.484068 5.675030 4.868358 4.829754 1.782180 0.000000 4.210603 9.930842 2.196643 3.562082 2.712765 4.155997 3.753900 4.503472 4.048308 2.851550 3.599714 5.645973 5.615009 1.106691 6.719824 6.543496 6.507813 5.441936 7.927241 8.039115 8.667443 4.329424 2.608506 3.803963 4.359440 5.206316 3.975806 5.146022 3.800193 2.620761 3.225523 4.447396 5.800284 6.151316 0.000000 4.723446 8.453466 2.220826 2.956037 3.449715 2.882936 4.136265 3.279417 3.739365 2.796754 2.760289 4.157960 4.317283 1.102449 5.165987 4.990902 5.226056 3.781117 6.531250 6.499394 7.183780 3.888532 3.856189 2.262722 4.932891 4.212941 3.533307 4.742618 3.845556 3.047341 2.181253 3.763613 4.588368 5.044025 1.780187 0.000000 3.975829 9.704828 2.216331 2.849892 2.675184 3.413172 2.954288 4.354841 2.831944 3.528528 4.069984 5.470967 4.608595 1.105285 6.187854 5.629387 6.665815 5.281701 7.999117 7.558077 8.452154 3.864155 3.035949 2.911451 3.483880 5.073146 2.397807 3.903891 4.360636 3.822803 3.807474 5.125837 4.502690 5.267130 1.784482 1.781867 0.000000 6.909400 5.445418 5.320028 4.259470 6.537177 2.831449 6.308988 3.424883 4.867347 5.697519 4.741240 2.937660 2.166810 5.356483 2.148965 1.111436 4.380323 2.958569 4.821827 3.140633 4.424140 4.768107 7.487086 2.620334 7.130217 3.981810 4.664162 4.942185 6.152196 6.601003 4.744113 5.435207 2.457367 3.085303 6.392110 4.728340 5.388436 0.000000 7.135616 4.853200 6.077621 4.740415 7.136078 3.515578 6.739956 3.967351 5.271128 6.364668 5.500393 3.541416 2.198496 6.500368 2.160926 1.105217 4.679104 4.184891 4.937218 2.592638 4.067656 4.885152 8.182097 3.815188 7.553757 4.039559 5.326497 4.993213 6.527140 7.389520 5.816966 6.041889 2.538987 2.507580 7.568735 6.049393 6.552255 1.776369 0.000000 6.733122 3.824445 5.329829 4.931307 6.602622 4.079122 7.178435 2.622948 6.405348 4.348254 3.141044 2.181580 4.429110 6.107642 2.896218 4.204325 1.109180 3.496008 2.166732 3.100890 2.824219 4.620626 7.359051 4.705888 8.269143 2.289891 6.944056 6.639778 4.256106 5.019952 3.789014 2.630636 5.534890 4.276912 6.725037 5.622845 6.905646 4.872419 4.852665 0.000000 7.250500 4.554364 5.323331 5.316529 6.747609 4.377451 7.536336 2.895595 6.836441 4.258629 2.801361 2.194523 5.109313 5.698399 3.487545 4.778966 1.105594 2.702126 2.172777 3.913138 3.487613 5.318692 7.347334 4.627226 8.617018 3.199377 7.185939 7.313020 4.546341 4.643543 2.946167 2.195765 6.146952 5.304787 6.153113 5.006457 6.586516 5.082793 5.626382 1.779421 0.000000 7.153478 5.745297 4.747862 4.828358 6.278202 3.687775 6.946349 2.901383 6.117013 4.263072 2.840458 2.213684 4.606044 4.466436 3.485909 4.221406 2.781092 1.104556 3.595573 4.400222 4.550270 5.337569 6.845007 3.309805 7.926741 3.868063 6.086861 6.768468 5.035486 4.611302 2.173831 3.094381 5.372499 5.286964 4.982384 3.472094 5.163370 3.975592 5.237236 3.720747 2.465733 0.000000 8.186403 4.563094 5.976911 5.627298 7.495009 4.192093 7.899232 3.570137 6.801808 5.638060 4.161953 2.208762 4.525320 5.797261 2.729295 3.566609 2.828526 1.104560 2.921660 3.299826 3.474138 6.073052 8.209498 3.864321 8.869758 4.358212 6.715521 7.234198 6.258691 6.180143 3.774733 4.368243 5.271588 5.220971 6.489398 4.813382 6.302465 3.233132 4.357574 3.876570 3.045988 1.782962 0.000000 6.893535 5.807038 4.637529 4.277227 6.100767 2.897538 6.390529 2.857166 5.279337 4.690396 3.481788 2.226554 3.461057 4.286247 2.801808 2.942506 3.534006 1.103999 4.219842 3.927892 4.609294 4.954753 6.828071 2.258024 7.295725 3.866437 5.055983 5.806207 5.444832 5.300166 3.008105 4.121208 4.013083 4.376121 5.089599 3.324434 4.636942 2.384388 3.938770 4.360330 3.732983 1.786164 1.779711 0.000000 9.191508 2.604281 7.560950 7.204558 8.939826 6.091784 9.533458 4.732090 8.649019 6.563514 5.160085 3.562158 6.254044 8.053929 3.948154 5.465406 2.201782 4.204020 1.104361 3.432788 2.153027 7.032696 9.648606 6.449423 10.620147 4.676593 9.031225 8.879155 6.621186 7.060895 5.418805 4.544706 7.314317 6.257147 8.617351 7.341499 8.843987 5.910421 5.917230 2.493489 2.538063 4.403970 3.910808 5.248492 0.000000 9.169083 2.939903 7.221158 6.855607 8.707778 5.531462 9.230262 4.401436 8.216143 6.463064 4.924651 2.913458 5.711880 7.407002 3.299510 4.701558 2.194043 2.952160 1.109565 3.025097 2.143061 6.953410 9.426201 5.605077 10.282913 4.728570 8.386657 8.525198 6.789526 6.971769 4.876212 4.606966 6.668215 6.019457 8.020319 6.536876 8.091930 4.837369 5.242912 3.094496 2.503998 3.268544 2.339975 3.946313 1.773744 0.000000 8.517683 2.620211 7.340565 6.200788 8.548817 4.897830 8.436335 4.568903 7.099116 7.147360 5.987227 3.555964 3.964515 7.872074 2.147313 2.714306 3.937922 4.384066 3.525697 1.098081 2.186332 6.117198 9.551696 5.302543 9.368355 4.439962 7.319660 6.890472 7.192867 8.092629 6.359771 6.125934 4.676849 3.947174 8.835896 7.284024 8.186325 3.365427 2.328433 4.082168 5.008029 5.385512 4.158828 4.678197 4.310258 3.947917 0.000000 C19H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,14,16,13,19,11,17,10,20,9,15,21,6,8,4,7,5,12,3,2,1/CRV:9.3,11.3,12.3,20.1/rA:47OO1CCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1s5;s6;s4s7;s3;s8s10;s8;s6;s3;s12;s13s15;s12;s12;s17;s15;s2s19s20;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7510980 0.1732103 0.1603074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14451 LenP2D= 46797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.417153240563 -888.564132233245 -0.146978992682 -888.695403556254 -0.131271323009 -885.783239536923 2.912164019331 -888.506350913342 -2.723111376419 -888.819713388169 -0.313362474826 -888.830310201936 -0.010596813767 -888.831761962268 -0.001451760332 -888.832332120420 -0.000570158152 -888.832337734522 -0.000005614103 -888.832576278847 -0.000238544325 -888.832581431158 -0.000005152310 -888.832579295791 0.000002135366 -888.832581823951 -0.000002528160 -888.832581888370 -0.000000064419 -888.832581890276 -0.000000001906 -888.832581890470 -0.000000000193 -888.832581890512 -0.000000000042 -888.832581890504 0.000000000008 -888.832581891 19 8.842346375615e+02 -5.639525481359e+03 2.080191617018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.68D+02 1.41D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.72D+02 3.65D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.08D-01 6.86D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.05D-04 7.33D-04. 71 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 8.96D-09 7.44D-06. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 9.77D-13 5.54D-08. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.91D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.631 -1.734 185.476 -14.175 0.619 155.208 411.207 -0.184 316.483 -49.067 -1.803 308.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8983.100S 2017-07-23T01:08:40.000+02:00 -18.76800 -18.73779 -9.97369 -9.95415 -9.94957 -9.93164 -9.93066 -9.91913 -9.91161 -9.90914 -9.90792 -9.90590 -9.90259 -9.90244 -9.90194 -9.90132 -9.89943 -9.89882 -9.89757 -9.89737 -9.89482 -0.95811 -0.92941 -0.79709 -0.77215 -0.73007 -0.71967 -0.70142 -0.68002 -0.66776 -0.64398 -0.62417 -0.60878 -0.59796 -0.57689 -0.55854 -0.53970 -0.52173 -0.51016 -0.49605 -0.48025 -0.45832 -0.44889 -0.43325 -0.42392 -0.41801 -0.41713 -0.41049 -0.39973 -0.38916 -0.38295 -0.37313 -0.36986 -0.36530 -0.36156 -0.35722 -0.35398 -0.34899 -0.34484 -0.34204 -0.33232 -0.32298 -0.31762 -0.31695 -0.31241 -0.30689 -0.30187 -0.29952 -0.29329 -0.28594 -0.28182 -0.27590 -0.26185 -0.25736 -0.24901 -0.22711 -0.20909 -0.18507 -0.08473 0.01817 0.03239 0.04037 0.06363 0.06755 0.07574 0.07925 0.08690 0.09288 0.10014 0.10370 0.10747 0.11201 0.11282 0.11756 0.12154 0.12548 0.12597 0.12961 0.13524 0.13649 0.14045 0.14600 0.14985 0.15483 0.15989 0.16427 0.16883 0.17153 0.17761 0.17988 0.18543 0.18850 0.19450 0.19541 0.20226 0.20769 0.21215 0.21507 0.21725 0.22107 0.23157 0.23376 0.23884 0.24117 0.24965 0.25804 0.26245 0.27079 0.28396 0.28732 0.29414 0.29850 0.30609 0.30728 0.31270 0.32697 0.33178 0.33806 0.33870 0.34066 0.34682 0.34746 0.35384 0.36440 0.37037 0.38043 0.38163 0.38615 0.39271 0.40541 0.40839 0.41744 0.42360 0.43323 0.43969 0.44348 0.45285 0.46096 0.46382 0.46520 0.48108 0.48510 0.49475 0.51513 0.51711 0.51982 0.52560 0.53994 0.55352 0.55980 0.56985 0.57481 0.58024 0.59340 0.59954 0.60711 0.62837 0.65018 0.65749 0.66380 0.66483 0.68323 0.70599 0.72283 0.74418 0.78028 0.79042 0.81244 0.82147 0.83896 0.85149 0.86563 0.87306 0.88025 0.88218 0.89375 0.90062 0.94080 0.95021 0.95154 0.95895 0.97011 0.99370 1.00201 1.00957 1.01268 1.02119 1.02741 1.04064 1.07745 1.08514 1.09987 1.10863 1.12019 1.12492 1.13588 1.14369 1.14889 1.15835 1.17507 1.17977 1.18982 1.20414 1.22281 1.23853 1.25872 1.26947 1.29979 1.32364 1.33101 1.33676 1.35707 1.39629 1.42791 1.44133 1.46735 1.48905 1.59732 1.63458 1.70242 1.71191 22.37484 22.45636 22.52472 22.54700 22.57783 22.59464 22.60890 22.62352 22.63019 22.64561 22.66249 22.67400 22.68278 22.68823 22.70096 22.73022 22.74365 22.76147 22.78639 41.51440 41.56968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.305702 -0.236357 0.417192 -0.177562 -0.221547 -0.143235 -0.110816 -0.107947 -0.550315 -0.532194 -0.532264 0.233389 -0.477432 -0.811298 0.538290 -0.639193 -0.493128 -0.809769 -0.564006 -0.585773 0.178629 0.254964 0.245217 0.232384 0.235077 0.211698 0.210971 0.233299 0.229199 0.204178 0.212852 0.230831 0.221934 0.221888 0.218505 0.234279 0.227153 0.220701 0.236260 0.220385 0.216334 0.225646 0.235255 0.220326 0.245713 0.230729 0.255259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.305702 -0.236357 0.417192 0.077403 0.023670 0.089149 0.124261 0.103751 -0.106044 -0.098818 -0.088581 0.233389 -0.033611 -0.131361 0.538290 -0.182232 -0.056409 -0.128542 -0.087564 -0.330513 0.178629 0.00000 -1.72720832e+00 -3.58786646e-01 1.65009175e+00 2.56630667e+02 -1.73403871e+00 1.85476374e+02 -1.41747806e+01 6.18651917e-01 1.55207687e+02 -4.6059 -0.0004 0.0003 0.0008 9.8676 13.7292 35.4306 54.2756 88.8558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9100 54.2133 88.8292 125.7439 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